#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314953
loop_
_publ_author_name
'Ramaswamy Murugavel'
'Subramaniam Kuppuswamy'
'Nayanmoni Gogoi'
'Alexander Steiner'
_publ_section_title
;
 Assembling Discrete D4R Zeolite SBUs through Noncovalent Interactions.
 3.(1) Mediation by Butanols and 1,2-Bis(dimethylamino)ethane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2153
_journal_page_last               2162
_journal_paper_doi               10.1021/ic901932r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C62 H108 N2 O24 P4 Zn4'
_chemical_formula_sum            'C62 H108 N2 O24 P4 Zn4'
_chemical_formula_weight         1650.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.599(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.5514(11)
_cell_length_b                   14.9202(7)
_cell_length_c                   27.3878(11)
_cell_measurement_temperature    150(2)
_cell_volume                     8243.5(7)
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Xcalibur CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7201
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+16.0708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                5538
_reflns_number_total             7201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901932r_si_001_3.cif
_cod_data_source_block           newrm156
_cod_database_code               4314953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.854950(15) 0.53443(2) 1.054893(12) 0.01826(9) Uani 1 1 d . . .
Zn2 Zn 0.784739(15) 0.32658(2) 0.936115(12) 0.02037(10) Uani 1 1 d . . .
P1 P 0.85863(3) 0.31993(5) 1.05667(3) 0.02069(16) Uani 1 1 d . . .
P2 P 0.78662(3) 0.53977(5) 0.93225(3) 0.01795(16) Uani 1 1 d . . .
O1 O 0.87710(10) 0.41308(13) 1.07778(8) 0.0287(5) Uani 1 1 d . . .
O2 O 0.85646(10) 0.31210(15) 1.00109(8) 0.0311(5) Uani 1 1 d . . .
O3 O 0.79885(10) 0.28180(14) 1.06547(8) 0.0291(5) Uani 1 1 d . . .
O4 O 0.92114(9) 0.25969(13) 1.09012(8) 0.0269(5) Uani 1 1 d . . .
O5 O 0.84694(9) 0.55020(14) 0.98219(7) 0.0241(4) Uani 1 1 d . . .
O6 O 0.78011(11) 0.44656(13) 0.91024(8) 0.0298(5) Uani 1 1 d . . .
O7 O 0.77610(9) 0.57648(14) 1.06383(7) 0.0254(5) Uani 1 1 d . . .
O8 O 0.80799(9) 0.60482(13) 0.89381(7) 0.0214(4) Uani 1 1 d . . .
O9 O 0.93503(9) 0.60237(13) 1.09044(7) 0.0245(4) Uani 1 1 d . . .
O10 O 1.02227(11) 0.63181(18) 1.16017(9) 0.0477(7) Uani 1 1 d D . .
O11 O 0.80773(11) 0.24767(16) 0.88696(9) 0.0411(6) Uani 1 1 d . . .
H11 H 0.8474 0.2609 0.8806 0.049 Uiso 1 1 calc R . .
O12 O 1.07191(14) 0.7444(2) 1.11064(12) 0.0596(8) Uani 1 1 d D . .
H12 H 1.055(2) 0.700(2) 1.1255(15) 0.072 Uiso 1 1 d D . .
C1 C 0.91624(15) 0.1844(2) 1.11888(12) 0.0298(7) Uani 1 1 d . A .
C2 C 0.92354(14) 0.1959(2) 1.17121(12) 0.0308(7) Uani 1 1 d . . .
C3 C 0.92284(17) 0.1195(3) 1.19981(14) 0.0420(9) Uani 1 1 d . . .
H3 H 0.9276 0.1248 1.2355 0.050 Uiso 1 1 calc R . .
C4 C 0.9154(2) 0.0359(3) 1.17711(16) 0.0531(10) Uani 1 1 d . . .
H4 H 0.9148 -0.0158 1.1972 0.064 Uiso 1 1 calc R . .
C5 C 0.9088(2) 0.0268(3) 1.12606(18) 0.0647(13) Uani 1 1 d . A .
H5 H 0.9041 -0.0314 1.1111 0.078 Uiso 1 1 calc R . .
C6 C 0.9087(2) 0.1018(2) 1.09499(16) 0.0525(11) Uani 1 1 d . . .
C7 C 0.93362(17) 0.2884(2) 1.19547(12) 0.0417(9) Uani 1 1 d . . .
H7 H 0.9077 0.3318 1.1680 0.050 Uiso 1 1 calc R . .
C8 C 1.0056(2) 0.3151(4) 1.2125(2) 0.0870(17) Uani 1 1 d . . .
H8A H 1.0316 0.2780 1.2421 0.131 Uiso 1 1 calc R . .
H8B H 1.0102 0.3783 1.2228 0.131 Uiso 1 1 calc R . .
H8C H 1.0217 0.3063 1.1835 0.131 Uiso 1 1 calc R . .
C9 C 0.9094(3) 0.2968(3) 1.24164(18) 0.0780(15) Uani 1 1 d . . .
H9A H 0.8624 0.2807 1.2303 0.117 Uiso 1 1 calc R . .
H9B H 0.9153 0.3587 1.2545 0.117 Uiso 1 1 calc R . .
H9C H 0.9351 0.2564 1.2697 0.117 Uiso 1 1 calc R . .
C10 C 0.9217(4) 0.0937(5) 1.0460(3) 0.0409(18) Uiso 0.535(7) 1 d P A 1
H10 H 0.9042 0.1492 1.0252 0.049 Uiso 0.535(7) 1 calc PR A 1
C11 C 0.8846(5) 0.0157(6) 1.0145(3) 0.067(3) Uiso 0.535(7) 1 d P A 1
H11A H 0.8937 0.0116 0.9820 0.101 Uiso 0.535(7) 1 calc PR A 1
H11B H 0.8369 0.0241 1.0065 0.101 Uiso 0.535(7) 1 calc PR A 1
H11C H 0.8989 -0.0397 1.0346 0.101 Uiso 0.535(7) 1 calc PR A 1
C12 C 0.9957(4) 0.0847(5) 1.0517(3) 0.055(2) Uiso 0.535(7) 1 d P A 1
H12A H 0.9991 0.0803 1.0170 0.082 Uiso 0.535(7) 1 calc PR A 1
H12B H 1.0144 0.0307 1.0718 0.082 Uiso 0.535(7) 1 calc PR A 1
H12C H 1.0202 0.1375 1.0698 0.082 Uiso 0.535(7) 1 calc PR A 1
C10' C 0.8807(4) 0.0901(5) 1.0309(3) 0.036(2) Uiso 0.465(7) 1 d P A 2
H10' H 0.8900 0.1478 1.0162 0.043 Uiso 0.465(7) 1 calc PR A 2
C11' C 0.9230(6) 0.0183(7) 1.0177(4) 0.066(3) Uiso 0.465(7) 1 d P A 2
H11D H 0.9700 0.0326 1.0350 0.099 Uiso 0.465(7) 1 calc PR A 2
H11E H 0.9124 0.0166 0.9798 0.099 Uiso 0.465(7) 1 calc PR A 2
H11F H 0.9135 -0.0403 1.0297 0.099 Uiso 0.465(7) 1 calc PR A 2
C12' C 0.8072(4) 0.0712(6) 1.0040(4) 0.057(3) Uiso 0.465(7) 1 d P A 2
H12D H 0.7813 0.1186 1.0127 0.085 Uiso 0.465(7) 1 calc PR A 2
H12E H 0.7964 0.0133 1.0158 0.085 Uiso 0.465(7) 1 calc PR A 2
H12F H 0.7966 0.0696 0.9662 0.085 Uiso 0.465(7) 1 calc PR A 2
C13 C 0.76170(14) 0.6371(2) 0.84694(11) 0.0246(6) Uani 1 1 d . . .
C14 C 0.75221(16) 0.5883(2) 0.80169(12) 0.0310(7) Uani 1 1 d . . .
C15 C 0.70744(18) 0.6229(3) 0.75577(13) 0.0452(9) Uani 1 1 d . . .
H15 H 0.6991 0.5908 0.7241 0.054 Uiso 1 1 calc R . .
C16 C 0.6749(2) 0.7020(3) 0.75485(15) 0.0534(10) Uani 1 1 d . . .
H16 H 0.6443 0.7242 0.7229 0.064 Uiso 1 1 calc R . .
C17 C 0.68675(18) 0.7493(3) 0.80024(15) 0.0474(10) Uani 1 1 d . . .
H17 H 0.6643 0.8045 0.7992 0.057 Uiso 1 1 calc R . .
C18 C 0.73065(16) 0.7186(2) 0.84773(13) 0.0324(7) Uani 1 1 d . . .
C19 C 0.79080(19) 0.5034(2) 0.80118(13) 0.0405(8) Uani 1 1 d . . .
H19 H 0.8195 0.4900 0.8380 0.049 Uiso 1 1 calc R . .
C20 C 0.7439(3) 0.4238(3) 0.78108(19) 0.0837(17) Uani 1 1 d . . .
H20A H 0.7169 0.4158 0.8030 0.126 Uiso 1 1 calc R . .
H20B H 0.7699 0.3694 0.7823 0.126 Uiso 1 1 calc R . .
H20C H 0.7149 0.4352 0.7450 0.126 Uiso 1 1 calc R . .
C21 C 0.8353(3) 0.5160(3) 0.77007(19) 0.0816(17) Uani 1 1 d . . .
H21B H 0.8082 0.5258 0.7333 0.122 Uiso 1 1 calc R . .
H21A H 0.8626 0.4623 0.7732 0.122 Uiso 1 1 calc R . .
H21C H 0.8640 0.5680 0.7834 0.122 Uiso 1 1 calc R . .
C22 C 0.7455(2) 0.7735(2) 0.89688(15) 0.0436(9) Uani 1 1 d . . .
H22 H 0.7751 0.7370 0.9266 0.052 Uiso 1 1 calc R . .
C23 C 0.6822(2) 0.7949(3) 0.90843(19) 0.0678(13) Uani 1 1 d . . .
H23C H 0.6527 0.8323 0.8804 0.102 Uiso 1 1 calc R . .
H23B H 0.6940 0.8272 0.9416 0.102 Uiso 1 1 calc R . .
H23A H 0.6595 0.7390 0.9106 0.102 Uiso 1 1 calc R . .
C24 C 0.7828(3) 0.8592(3) 0.89378(19) 0.0739(14) Uani 1 1 d . . .
H24A H 0.8236 0.8437 0.8876 0.111 Uiso 1 1 calc R . .
H24B H 0.7939 0.8922 0.9267 0.111 Uiso 1 1 calc R . .
H24C H 0.7547 0.8966 0.8651 0.111 Uiso 1 1 calc R . .
C25 C 0.96502(15) 0.6031(2) 1.13966(11) 0.0281(7) Uani 1 1 d . . .
C26 C 0.92932(17) 0.5658(3) 1.17422(12) 0.0392(8) Uani 1 1 d . . .
H26A H 0.9578 0.5718 1.2109 0.059 Uiso 1 1 calc R . .
H26B H 0.9191 0.5023 1.1660 0.059 Uiso 1 1 calc R . .
H26C H 0.8881 0.5991 1.1680 0.059 Uiso 1 1 calc R . .
C27 C 0.7708(3) 0.1744(4) 0.8608(3) 0.105(2) Uani 1 1 d . . .
H27A H 0.7346 0.1630 0.8738 0.158 Uiso 1 1 calc R . .
H27B H 0.7995 0.1214 0.8669 0.158 Uiso 1 1 calc R . .
H27C H 0.7524 0.1871 0.8233 0.158 Uiso 1 1 calc R . .
C28 C 1.00823(15) 0.5496(2) 1.00461(13) 0.0373(8) Uani 1 1 d . . .
H28A H 1.0097 0.5665 1.0400 0.045 Uiso 1 1 calc R . .
H28B H 1.0525 0.5614 1.0025 0.045 Uiso 1 1 calc R . .
C29 C 0.96771(19) 0.7008(3) 0.97983(17) 0.0553(10) Uani 1 1 d . . .
H29B H 0.9652 0.7090 1.0146 0.083 Uiso 1 1 calc R . .
H29A H 0.9333 0.7370 0.9545 0.083 Uiso 1 1 calc R . .
H29C H 1.0114 0.7199 0.9803 0.083 Uiso 1 1 calc R . .
C30 C 0.95641(17) 0.5889(3) 0.91029(14) 0.0468(10) Uani 1 1 d . . .
H30A H 0.9255 0.6309 0.8863 0.070 Uiso 1 1 calc R . .
H30B H 0.9421 0.5273 0.8998 0.070 Uiso 1 1 calc R . .
H30C H 1.0010 0.5981 0.9093 0.070 Uiso 1 1 calc R . .
C31 C 1.0349(2) 0.8242(3) 1.1080(2) 0.0771(15) Uani 1 1 d . . .
H31A H 1.0510 0.8546 1.1419 0.116 Uiso 1 1 calc R . .
H31B H 0.9879 0.8093 1.0990 0.116 Uiso 1 1 calc R . .
H31C H 1.0403 0.8640 1.0813 0.116 Uiso 1 1 calc R . .
N1 N 0.95743(13) 0.6050(2) 0.96491(11) 0.0390(7) Uani 1 1 d . . .
H1 H 0.9162 0.5886 0.9657 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Zn1 O1 113.50(9) . . ?
O7 Zn1 O9 116.04(8) . . ?
O1 Zn1 O9 104.68(9) . . ?
O7 Zn1 O5 109.18(8) . . ?
O1 Zn1 O5 111.67(9) . . ?
O9 Zn1 O5 101.10(8) . . ?
O3 Zn2 O2 115.38(9) 2_657 . ?
O3 Zn2 O6 113.15(9) 2_657 . ?
O2 Zn2 O6 111.67(9) . . ?
O3 Zn2 O11 103.70(9) 2_657 . ?
O2 Zn2 O11 104.59(9) . . ?
O6 Zn2 O11 107.30(10) . . ?
O3 P1 O1 114.45(12) . . ?
O3 P1 O2 114.06(12) . . ?
O1 P1 O2 111.64(12) . . ?
O3 P1 O4 106.87(11) . . ?
O1 P1 O4 104.00(11) . . ?
O2 P1 O4 104.66(11) . . ?
O7 P2 O6 114.10(12) 2_657 . ?
O7 P2 O5 113.84(11) 2_657 . ?
O6 P2 O5 112.55(12) . . ?
O7 P2 O8 107.39(11) 2_657 . ?
O6 P2 O8 107.61(11) . . ?
O5 P2 O8 100.04(11) . . ?
P1 O1 Zn1 138.07(13) . . ?
P1 O2 Zn2 131.02(13) . . ?
P1 O3 Zn2 136.02(13) . 2_657 ?
C1 O4 P1 123.73(18) . . ?
P2 O5 Zn1 130.02(12) . . ?
P2 O6 Zn2 137.00(13) . . ?
P2 O7 Zn1 139.21(13) 2_657 . ?
C13 O8 P2 121.89(17) . . ?
C25 O9 Zn1 124.44(19) . . ?
C27 O11 Zn2 125.6(3) . . ?
C27 O11 H11 117.2 . . ?
Zn2 O11 H11 117.2 . . ?
C31 O12 H12 109(3) . . ?
C6 C1 C2 123.3(3) . . ?
C6 C1 O4 118.1(3) . . ?
C2 C1 O4 118.4(3) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C7 122.0(3) . . ?
C1 C2 C7 120.6(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 116.7(3) . . ?
C1 C6 C10 118.5(4) . . ?
C5 C6 C10 121.9(4) . . ?
C1 C6 C10' 122.4(4) . . ?
C5 C6 C10' 118.8(4) . . ?
C10 C6 C10' 30.3(3) . . ?
C8 C7 C2 110.5(3) . . ?
C8 C7 C9 109.6(4) . . ?
C2 C7 C9 113.5(3) . . ?
C8 C7 H7 107.7 . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.6(6) . . ?
C6 C10 C12 115.8(6) . . ?
C11 C10 C12 108.2(7) . . ?
C6 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12' C10' C11' 111.1(8) . . ?
C12' C10' C6 117.6(6) . . ?
C11' C10' C6 107.5(6) . . ?
C12' C10' H10' 106.7 . . ?
C11' C10' H10' 106.7 . . ?
C6 C10' H10' 106.7 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14 C13 C18 123.5(3) . . ?
C14 C13 O8 118.0(3) . . ?
C18 C13 O8 118.4(3) . . ?
C15 C14 C13 116.8(3) . . ?
C15 C14 C19 120.7(3) . . ?
C13 C14 C19 122.4(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 116.5(3) . . ?
C17 C18 C22 121.1(3) . . ?
C13 C18 C22 122.4(3) . . ?
C21 C19 C14 111.2(3) . . ?
C21 C19 C20 111.4(4) . . ?
C14 C19 C20 110.9(4) . . ?
C21 C19 H19 107.7 . . ?
C14 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C18 C22 C24 110.8(3) . . ?
C18 C22 C23 111.7(3) . . ?
C24 C22 C23 111.0(3) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23C 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O10 C25 O9 122.5(3) . . ?
O10 C25 C26 119.1(3) . . ?
O9 C25 C26 118.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 C28 110.4(3) . 5_767 ?
N1 C28 H28A 109.6 . . ?
C28 C28 H28A 109.6 5_767 . ?
N1 C28 H28B 109.6 . . ?
C28 C28 H28B 109.6 5_767 . ?
H28A C28 H28B 108.1 . . ?
N1 C29 H29B 109.5 . . ?
N1 C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C31 H31A 109.5 . . ?
O12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 N1 C28 109.5(3) . . ?
C29 N1 C30 112.1(3) . . ?
C28 N1 C30 112.7(3) . . ?
C29 N1 H1 107.5 . . ?
C28 N1 H1 107.5 . . ?
C30 N1 H1 107.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.9063(19) . ?
Zn1 O1 1.921(2) . ?
Zn1 O9 1.9421(19) . ?
Zn1 O5 1.9515(18) . ?
Zn2 O3 1.9074(19) 2_657 ?
Zn2 O2 1.915(2) . ?
Zn2 O6 1.915(2) . ?
Zn2 O11 1.978(2) . ?
P1 O3 1.503(2) . ?
P1 O1 1.504(2) . ?
P1 O2 1.511(2) . ?
P1 O4 1.610(2) . ?
P2 O7 1.497(2) 2_657 ?
P2 O6 1.503(2) . ?
P2 O5 1.528(2) . ?
P2 O8 1.6138(19) . ?
O3 Zn2 1.9074(19) 2_657 ?
O4 C1 1.397(3) . ?
O7 P2 1.497(2) 2_657 ?
O8 C13 1.405(3) . ?
O9 C25 1.274(3) . ?
O10 C25 1.238(4) . ?
O11 C27 1.393(5) . ?
O11 H11 0.9500 . ?
O12 C31 1.421(5) . ?
O12 H12 0.921(15) . ?
C1 C6 1.379(5) . ?
C1 C2 1.396(4) . ?
C2 C3 1.387(5) . ?
C2 C7 1.514(5) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.471(7) . ?
C6 C10' 1.651(8) . ?
C7 C8 1.507(6) . ?
C7 C9 1.534(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.501(12) . ?
C10 C12 1.551(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10' C12' 1.519(11) . ?
C10' C11' 1.531(13) . ?
C10' H10' 1.0000 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C14 1.389(4) . ?
C13 C18 1.391(4) . ?
C14 C15 1.388(5) . ?
C14 C19 1.518(5) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.511(5) . ?
C19 C21 1.502(5) . ?
C19 C20 1.530(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(5) . ?
C22 C23 1.539(5) . ?
C22 H22 1.0000 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N1 1.492(4) . ?
C28 C28 1.524(7) 5_767 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N1 1.481(5) . ?
C29 H29B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.508(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1 H1 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 O1 Zn1 -87.4(2) . . . . ?
O2 P1 O1 Zn1 44.1(2) . . . . ?
O4 P1 O1 Zn1 156.36(18) . . . . ?
O7 Zn1 O1 P1 83.4(2) . . . . ?
O9 Zn1 O1 P1 -149.10(19) . . . . ?
O5 Zn1 O1 P1 -40.5(2) . . . . ?
O3 P1 O2 Zn2 39.3(2) . . . . ?
O1 P1 O2 Zn2 -92.34(19) . . . . ?
O4 P1 O2 Zn2 155.76(16) . . . . ?
O3 Zn2 O2 P1 -38.0(2) 2_657 . . . ?
O6 Zn2 O2 P1 93.05(19) . . . . ?
O11 Zn2 O2 P1 -151.23(17) . . . . ?
O1 P1 O3 Zn2 38.8(2) . . . 2_657 ?
O2 P1 O3 Zn2 -91.5(2) . . . 2_657 ?
O4 P1 O3 Zn2 153.36(17) . . . 2_657 ?
O3 P1 O4 C1 2.8(3) . . . . ?
O1 P1 O4 C1 124.2(2) . . . . ?
O2 P1 O4 C1 -118.5(2) . . . . ?
O7 P2 O5 Zn1 40.7(2) 2_657 . . . ?
O6 P2 O5 Zn1 -91.10(17) . . . . ?
O8 P2 O5 Zn1 154.93(15) . . . . ?
O7 Zn1 O5 P2 -36.81(18) . . . . ?
O1 Zn1 O5 P2 89.53(17) . . . . ?
O9 Zn1 O5 P2 -159.62(15) . . . . ?
O7 P2 O6 Zn2 -85.2(2) 2_657 . . . ?
O5 P2 O6 Zn2 46.5(2) . . . . ?
O8 P2 O6 Zn2 155.77(18) . . . . ?
O3 Zn2 O6 P2 90.0(2) 2_657 . . . ?
O2 Zn2 O6 P2 -42.2(2) . . . . ?
O11 Zn2 O6 P2 -156.26(19) . . . . ?
O1 Zn1 O7 P2 -25.0(2) . . . 2_657 ?
O9 Zn1 O7 P2 -146.30(17) . . . 2_657 ?
O5 Zn1 O7 P2 100.32(19) . . . 2_657 ?
O7 P2 O8 C13 -43.6(2) 2_657 . . . ?
O6 P2 O8 C13 79.7(2) . . . . ?
O5 P2 O8 C13 -162.6(2) . . . . ?
O7 Zn1 O9 C25 70.8(2) . . . . ?
O1 Zn1 O9 C25 -55.1(2) . . . . ?
O5 Zn1 O9 C25 -171.3(2) . . . . ?
O3 Zn2 O11 C27 -3.2(4) 2_657 . . . ?
O2 Zn2 O11 C27 118.1(4) . . . . ?
O6 Zn2 O11 C27 -123.2(4) . . . . ?
P1 O4 C1 C6 92.5(3) . . . . ?
P1 O4 C1 C2 -91.6(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
O4 C1 C2 C3 -175.9(3) . . . . ?
C6 C1 C2 C7 178.3(3) . . . . ?
O4 C1 C2 C7 2.5(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C7 C2 C3 C4 -178.2(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
O4 C1 C6 C5 175.5(3) . . . . ?
C2 C1 C6 C10 -161.5(4) . . . . ?
O4 C1 C6 C10 14.2(6) . . . . ?
C2 C1 C6 C10' 163.4(4) . . . . ?
O4 C1 C6 C10' -20.9(6) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C4 C5 C6 C10 161.2(5) . . . . ?
C4 C5 C6 C10' -163.6(5) . . . . ?
C3 C2 C7 C8 95.2(4) . . . . ?
C1 C2 C7 C8 -83.1(4) . . . . ?
C3 C2 C7 C9 -28.3(5) . . . . ?
C1 C2 C7 C9 153.3(3) . . . . ?
C1 C6 C10 C11 -155.5(6) . . . . ?
C5 C6 C10 C11 44.2(9) . . . . ?
C10' C6 C10 C11 -49.3(8) . . . . ?
C1 C6 C10 C12 81.0(7) . . . . ?
C5 C6 C10 C12 -79.3(7) . . . . ?
C10' C6 C10 C12 -172.8(11) . . . . ?
C1 C6 C10' C12' -95.9(7) . . . . ?
C5 C6 C10' C12' 67.4(8) . . . . ?
C10 C6 C10' C12' 172.1(12) . . . . ?
C1 C6 C10' C11' 137.8(6) . . . . ?
C5 C6 C10' C11' -58.8(8) . . . . ?
C10 C6 C10' C11' 45.9(8) . . . . ?
P2 O8 C13 C14 -92.5(3) . . . . ?
P2 O8 C13 C18 91.1(3) . . . . ?
C18 C13 C14 C15 -2.2(5) . . . . ?
O8 C13 C14 C15 -178.4(3) . . . . ?
C18 C13 C14 C19 175.0(3) . . . . ?
O8 C13 C14 C19 -1.3(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C19 C14 C15 C16 -176.2(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C13 -0.4(5) . . . . ?
C16 C17 C18 C22 177.1(3) . . . . ?
C14 C13 C18 C17 1.9(5) . . . . ?
O8 C13 C18 C17 178.1(3) . . . . ?
C14 C13 C18 C22 -175.6(3) . . . . ?
O8 C13 C18 C22 0.6(4) . . . . ?
C15 C14 C19 C21 62.8(5) . . . . ?
C13 C14 C19 C21 -114.3(4) . . . . ?
C15 C14 C19 C20 -61.8(4) . . . . ?
C13 C14 C19 C20 121.2(4) . . . . ?
C17 C18 C22 C24 -67.0(5) . . . . ?
C13 C18 C22 C24 110.4(4) . . . . ?
C17 C18 C22 C23 57.4(4) . . . . ?
C13 C18 C22 C23 -125.2(3) . . . . ?
Zn1 O9 C25 O10 165.0(2) . . . . ?
Zn1 O9 C25 C26 -13.9(4) . . . . ?
C28 C28 N1 C29 170.3(3) 5_767 . . . ?
C28 C28 N1 C30 -64.3(4) 5_767 . . . ?
